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Supplemental Data and Source Code for ILSA Research

Metadata Updated: May 9, 2023

Source code associated with the Inverted Library Search Algorithm (ILSA) for identifying mixture components using is-CID mass spectra. This source code is frozen to accompany the manuscript titled "Updates to the Inverted Library Search Algorithm for mixture analysis" by Moorthy et. al. https://pubs.acs.org/doi/10.1021/jasms.2c00090The primary function, "asm_ILSA.R" in the "source/Functions" directory, receives as input up to three is-CID query mass spectra, a pure compound reference is-CID mass spectral library, and a set of search parameters. To help a user organize their input to the asm_ILSA.R function, we have provided in the root directory "asm_ILSA_CLA.R"--a prototype command line application. A user can use this prototype application as a guide for using the ILSA in their own research, adjusting input files, search libraries and search parameters. At present, search libraries must be formatted as .RDS files as produced by NIST. Query spectra can be in several standard formats for is-CID mass spectra: ".txt", ".csv", ".jsp".

Access & Use Information

Public: This dataset is intended for public access and use. License: See this page for license information.

Downloads & Resources

Dates

Metadata Created Date June 22, 2022
Metadata Updated Date May 9, 2023

Metadata Source

Harvested from NIST

Additional Metadata

Resource Type Dataset
Metadata Created Date June 22, 2022
Metadata Updated Date May 9, 2023
Publisher National Institute of Standards and Technology
Maintainer
Identifier ark:/88434/mds2-2551
Data First Published 2022-03-21
Language en
Data Last Modified 2022-03-05 00:00:00
Category Forensics:Drugs and toxicology, Chemistry:Analytical chemistry
Public Access Level public
Bureau Code 006:55
Metadata Context https://project-open-data.cio.gov/v1.1/schema/data.json
Schema Version https://project-open-data.cio.gov/v1.1/schema
Catalog Describedby https://project-open-data.cio.gov/v1.1/schema/catalog.json
Harvest Object Id 9590f498-fa8b-494f-bbeb-b36ca8c91bbb
Harvest Source Id 74e175d9-66b3-4323-ac98-e2a90eeb93c0
Harvest Source Title NIST
Homepage URL https://data.nist.gov/od/id/mds2-2551
License https://www.nist.gov/open/license
Program Code 006:045
Source Datajson Identifier True
Source Hash ed062bf909bfe3ec1074abbbdeb70e8550c61b81
Source Schema Version 1.1

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